Gaussian 16 GINC-CIBELES2-324 PAULAPLA Optimization myclobutanil CONF78 octanol EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H17ClN4)] C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 271.64029999999985 0 1 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2588698/Gau-2513.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588698/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF78/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization myclobutanil CONF78 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7303 1.3354 1.4392 1.3379 1.307 1.3092 1.3486 1.1494 1.5458 1.5513 1.5245 1.4645 1.5223 1.0935 1.0927 1.0891 1.0885 1.5239 1.0948 1.0936 1.3892 1.3936 1.5205 1.0943 1.0941 1.3876 1.0821 1.3842 1.0827 1.0919 1.091 1.0918 1.3831 1.0814 1.3862 1.0813 1.079 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.0719 109.775 129.1399 102.678 102.6403 111.3625 111.5589 107.5039 107.4949 108.2904 110.6036 114.4265 108.0137 108.7967 109.8302 109.1205 106.3388 114.1568 108.2965 107.8658 108.6387 109.9957 107.6887 111.8409 109.9729 110.0827 109.1934 109.2045 106.391 122.7414 118.8405 118.4161 112.5598 109.3724 109.4833 109.5206 109.5316 106.1706 121.0924 121.0348 117.8724 121.1781 120.9755 117.8442 111.4308 111.3939 111.3876 107.4579 107.501 107.4543 119.3457 119.7959 120.8582 119.2398 119.943 120.8165 110.0308 123.1143 126.8516 119.6972 119.5759 120.7268 114.8758 121.8054 123.3176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 5 5 12 12 6 6 3 3 -1 -2 180.4701 estimate D2E/DX2|estimate D2E/DX2 181.9368 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 -178.8547 -0.0581 87.3331 -151.5205 -35.2367 -91.2068 29.9396 146.2234 0.0719 179.4461 178.743 -1.8829 0.0272 -179.5865 -0.0507 -179.3956 0.0141 179.6213 176.1355 53.4874 -61.547 56.0283 -66.6197 178.3458 -65.3942 171.9577 56.9232 62.2716 -58.6849 -176.3284 -175.2495 63.794 -53.8495 -55.7257 -176.6822 65.6743 -124.94 55.5777 112.7026 -66.7797 -5.3342 175.1836 178.905 57.4042 -59.5038 -59.4376 179.0616 62.1536 56.764 -64.7369 178.3551 -179.8491 58.1709 -57.7763 -57.8997 -179.8797 64.1731 58.0551 -63.9249 -179.8721 -179.8513 0.3816 -0.367 179.8659 179.7499 -0.8016 0.2451 179.6936 -59.9132 -179.9076 60.1319 61.9829 -58.0115 -177.9721 178.0413 58.0469 -61.9136 0.1892 -179.6429 179.9635 0.1313 0.0527 179.7549 -179.4125 0.2897 -179.7373 0.1193 0.093 179.9496 179.6185 -0.2382 -0.081 -179.9377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 570 A 550 A 873 570 1603.1067891610 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 1.10D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.36D-07 NBFU= 548 Berny optimization. local minimum Step number 22 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00379 0.00420 0.00454 0.00494 0.00504 0.00522 0.01482 0.01660 0.02185 0.02226 0.02267 0.02278 0.02282 0.02286 0.02295 0.02310 0.02484 0.02667 0.03608 0.03634 0.03778 0.04559 0.04651 0.04895 0.04906 0.05227 0.05379 0.05559 0.05594 0.06377 0.06877 0.07783 0.07953 0.08281 0.08397 0.08628 0.09143 0.09581 0.09818 0.12156 0.12243 0.12397 0.13072 0.15503 0.15745 0.15974 0.15999 0.16000 0.16004 0.16010 0.16040 0.16079 0.17790 0.19808 0.20981 0.21800 0.22001 0.22152 0.22303 0.23223 0.23337 0.23653 0.24993 0.25449 0.25832 0.27850 0.28384 0.29243 0.30028 0.30115 0.30265 0.31452 0.32425 0.34276 0.34322 0.34345 0.34473 0.34495 0.34604 0.34623 0.34635 0.34739 0.35006 0.35078 0.35649 0.35796 0.35835 0.35913 0.36095 0.36200 0.36733 0.40060 0.43218 0.43672 0.46574 0.47386 0.48133 0.48592 0.49657 0.50722 0.55998 0.58913 0.62693 1.35028 -1.86005619e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33686 2.56870 2.74481 2.54559 2.49633 2.50195 2.57423 2.17823 2.94619 2.95879 2.90870 2.77861 2.89004 2.06704 2.06602 2.05704 2.05958 2.89504 2.07209 2.06969 2.63726 2.64582 2.89074 2.07317 2.07245 2.63576 2.04666 2.62798 2.04688 2.06988 2.06814 2.06967 2.62296 2.04599 2.62932 2.04606 2.03888 2.03982 2.12674 1.91182 2.24383 1.79341 1.79673 1.93323 1.95612 1.87960 1.86997 1.90058 1.92411 2.00307 1.87683 1.88541 1.92024 1.91059 1.86218 1.99608 1.86645 1.89451 1.88802 1.91961 1.89639 1.95450 1.91432 1.91684 1.90669 1.90869 1.86039 2.14139 2.07336 2.06843 1.96660 1.90592 1.90688 1.91185 1.91256 1.85678 2.11324 2.10620 2.06374 2.11511 2.10423 2.06382 1.93949 1.94354 1.93874 1.88034 1.87880 1.88009 2.07780 2.09910 2.10629 2.07606 2.10096 2.10616 1.92253 2.14339 2.21726 2.08505 2.08241 2.11573 2.00027 2.12697 2.15592 3.15062 3.16641 -3.10396 -0.00182 1.35849 -2.83500 -0.79195 -1.73555 0.35414 2.39719 0.00322 -3.14099 3.10195 -0.04225 -0.00013 -3.13476 -0.00306 3.14129 0.00199 3.13649 3.05733 0.91465 -1.08920 0.96991 -1.17276 3.10657 -1.14928 2.99123 0.98738 0.87869 -1.19888 3.01553 3.01709 0.93952 -1.12926 -1.18518 3.02044 0.95166 -2.19461 0.95277 1.96449 -1.17131 -0.10120 3.04618 3.11895 0.99904 -1.04004 -1.04510 3.11818 1.07909 0.99596 -1.12395 3.12015 3.13657 1.00791 -1.01635 -1.02232 3.13220 1.10794 1.00771 -1.12095 3.13797 -3.13987 0.00597 -0.00405 -3.14140 3.14014 -0.00811 0.00409 3.13903 -1.04440 -3.14079 1.04683 1.08091 -1.01548 -3.11105 3.11173 1.01534 -1.08023 0.00136 -3.13927 3.13881 -0.00182 -0.00143 3.13728 -3.13651 0.00220 -3.14054 0.00142 0.00009 -3.14114 3.14057 -0.00139 0.00187 -3.14009 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00047 -0.00054 -0.00056 -0.00354 -0.00355 -0.00359 -0.00367 -0.00367 -0.00371 -0.00351 -0.00351 -0.00355 0.00184 0.00113 0.00168 0.00097 0.00186 0.00115 -0.00045 -0.00043 -0.00049 -0.00041 -0.00038 -0.00045 -0.00041 -0.00039 -0.00045 -0.00041 -0.00037 -0.00037 -0.00045 -0.00042 -0.00042 -0.00042 -0.00038 -0.00038 -0.00062 -0.00058 0.00009 0.00012 0.00059 0.00042 -0.00009 -0.00026 -0.00006 -0.00005 -0.00005 -0.00009 -0.00008 -0.00008 -0.00010 -0.00008 -0.00009 -0.00003 0.00001 -0.00006 -0.00002 0.00003 0.00002 0.00019 0.00019 -0.00002 -0.00003 -0.00005 -0.00007 0.00001 0.00003 0.00002 0.00004 0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00002 0.00012 -0.00002 0.00009 0.00011 0.00010 0.00026 0.00028 0.00026 0.00002 -0.00006 -0.00013 -0.00020 0.00002 0.00002 -0.00000 0.00007 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00006 -0.00005 -0.00004 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00004 0.00004 0.00003 0.00005 0.00002 0.00001 0.00003 0.00012 0.00008 0.00011 0.00007 0.00012 0.00007 -0.00007 -0.00008 -0.00007 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00014 -0.00014 -0.00014 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00013 -0.00003 -0.00005 0.00001 -0.00000 0.00003 0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 3.33689 2.56872 2.74478 2.54558 2.49632 2.50196 2.57423 2.17823 2.94617 2.95880 2.90868 2.77861 2.89003 2.06705 2.06602 2.05704 2.05959 2.89504 2.07210 2.06969 2.63725 2.64583 2.89074 2.07317 2.07245 2.63577 2.04666 2.62798 2.04687 2.06988 2.06814 2.06967 2.62295 2.04599 2.62932 2.04606 2.03888 2.03982 2.12676 1.91181 2.24381 1.79342 1.79672 1.93323 1.95612 1.87962 1.86999 1.90057 1.92408 2.00307 1.87683 1.88541 1.92024 1.91060 1.86217 1.99609 1.86644 1.89452 1.88804 1.91959 1.89638 1.95450 1.91432 1.91683 1.90670 1.90868 1.86038 2.14138 2.07336 2.06843 1.96661 1.90591 1.90688 1.91185 1.91256 1.85677 2.11324 2.10620 2.06374 2.11511 2.10423 2.06382 1.93949 1.94354 1.93874 1.88034 1.87880 1.88009 2.07779 2.09910 2.10629 2.07605 2.10096 2.10616 1.92255 2.14339 2.21725 2.08504 2.08240 2.11574 2.00027 2.12698 2.15591 3.15065 3.16638 -3.10384 -0.00183 1.35858 -2.83489 -0.79185 -1.73529 0.35442 2.39746 0.00323 -3.14104 3.10182 -0.04246 -0.00011 -3.13474 -0.00306 3.14136 0.00198 3.13648 3.05730 0.91463 -1.08922 0.96986 -1.17281 3.10653 -1.14931 2.99121 0.98736 0.87872 -1.19886 3.01557 3.01713 0.93955 -1.12921 -1.18516 3.02045 0.95169 -2.19449 0.95285 1.96460 -1.17124 -0.10108 3.04625 3.11889 0.99896 -1.04011 -1.04517 3.11809 1.07901 0.99588 -1.12404 3.12007 3.13643 1.00776 -1.01649 -1.02245 3.13207 1.10781 1.00757 -1.12109 3.13784 -3.13990 0.00592 -0.00404 -3.14140 3.14017 -0.00810 0.00408 3.13899 -1.04442 -3.14081 1.04680 1.08089 -1.01550 -3.11107 3.11170 1.01531 -1.08026 0.00136 -3.13927 3.13882 -0.00181 -0.00142 3.13729 -3.13649 0.00222 -3.14054 0.00141 0.00008 -3.14115 3.14057 -0.00138 0.00187 -3.14008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000621 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.530509e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7658 1.3593 1.4525 1.3471 1.321 1.324 1.3622 1.1527 1.5591 1.5657 1.5392 1.4704 1.5293 1.0938 1.0933 1.0885 1.0899 1.532 1.0965 1.0952 1.3956 1.4001 1.5297 1.0971 1.0967 1.3948 1.083 1.3907 1.0832 1.0953 1.0944 1.0952 1.388 1.0827 1.3914 1.0827 1.0789 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.8532 109.5395 128.5617 102.7551 102.9449 110.7658 112.0776 107.6933 107.1412 108.895 110.2433 114.7674 107.5346 108.0258 110.0218 109.4687 106.6953 114.3671 106.9397 108.5474 108.1758 109.9857 108.6554 111.9846 109.6825 109.8266 109.2454 109.3597 106.5924 122.6923 118.7948 118.512 112.6782 109.201 109.2563 109.5408 109.5816 106.3855 121.0796 120.6763 118.2437 121.1869 120.5638 118.2483 111.1247 111.3568 111.0815 107.7355 107.6474 107.7215 119.049 120.2696 120.6813 118.9496 120.3764 120.6738 110.153 122.807 127.0399 119.4643 119.3133 121.2224 114.6072 121.8665 123.525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 3 -1 180.5172 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 -177.8436 -0.1041 77.8357 -162.4337 -45.3756 -99.4396 20.291 137.3491 0.1845 -179.9654 177.7289 -2.421 -0.0074 -179.6086 -0.1751 179.9827 0.1141 179.7078 175.172 52.4058 -62.4068 55.572 -67.1942 177.9933 -65.8487 171.3851 56.5725 50.3454 -68.6905 172.7772 172.8665 53.8306 -64.7017 -67.9057 173.0584 54.5261 -125.7419 54.5899 112.5571 -67.1111 -5.7985 174.5333 178.7029 57.2409 -59.5901 -59.8796 178.6584 61.8275 57.0645 -64.3974 178.7716 179.7123 57.7487 -58.2326 -58.5745 179.4618 63.4805 57.7377 -64.2259 179.7927 -179.9015 0.3419 -0.2323 -179.989 179.9169 -0.4645 0.2346 179.8532 -59.8398 -179.954 59.9787 61.9317 -58.1826 -178.2499 178.289 58.1747 -61.8926 0.078 -179.8669 179.8404 -0.1045 -0.0818 179.753 -179.709 0.1258 -179.9394 0.0814 0.0052 -179.974 179.9414 -0.0794 0.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0404968858 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.086545 0.000000 8.799820 1.335448 0.000000 10.198585 2.168824 2.238271 0.000000 7.440683 3.605602 3.377221 4.976271 0.000000 6.037041 2.511044 3.285907 4.427499 2.613509 0.000000 6.741710 3.057136 4.017618 4.413903 3.395976 1.545829 0.000000 6.654542 1.439227 2.416350 3.572977 3.441577 1.551313 2.557975 0.000000 6.631050 4.496704 5.296028 5.738365 3.720763 2.579367 1.522281 3.938781 0.000000 4.513210 3.794330 4.551183 5.842117 3.466302 1.524518 2.538833 2.480457 3.036161 0.000000 7.740405 5.408050 6.267219 6.211357 4.989577 3.925238 2.523050 5.078980 1.523922 4.455373 0.000000 6.726089 2.891518 3.069607 4.565869 1.149386 1.464509 2.428209 2.444865 3.016992 2.457702 4.382776 0.000000 3.985850 4.765677 5.235159 6.839577 3.460925 2.558268 3.666603 3.522564 3.800564 1.389160 5.286460 2.801010 0.000000 3.983043 4.426007 5.415900 6.398858 4.816127 2.513136 3.035930 3.057312 3.527916 1.393579 4.679644 3.749652 2.390462 0.000000 8.065609 6.821157 7.589897 7.639566 5.803946 5.111090 3.883850 6.419557 2.532204 5.396150 1.520473 5.374233 5.957429 5.622697 0.000000 2.697871 6.004326 6.518439 8.120080 4.787625 3.832771 4.806934 4.668354 4.774344 2.417869 6.159995 4.186941 1.387598 2.769171 6.649494 0.000000 2.698821 5.733603 6.662411 7.746773 5.847858 3.800835 4.340403 4.322930 4.558669 2.419815 5.644169 4.875592 2.771517 1.384238 6.350069 2.407085 0.000000 9.028375 1.337853 2.186826 1.309219 4.583446 3.414686 3.383527 2.508388 4.822593 4.748014 5.381641 3.904224 5.866219 5.167021 6.864881 7.086626 6.512587 0.000000 1.730346 6.403762 7.130906 8.508035 5.824943 4.306803 5.069062 4.983326 5.085403 2.782880 6.307277 5.039477 2.391575 2.390066 6.820560 1.383132 1.386244 7.353567 0.000000 10.007650 2.063429 1.306976 1.348620 4.277756 4.289217 4.662053 3.447072 5.930262 5.670896 6.653209 4.081308 6.445827 6.452670 8.004778 7.752629 7.755184 2.074989 8.321381 0.000000 6.650437 3.306159 4.486804 4.594611 4.408732 2.151911 1.093475 2.716388 2.154620 2.809891 2.762558 3.363249 4.117787 2.784270 4.179086 5.080752 4.066473 3.412689 5.049406 5.065737 0.000000 7.805079 2.734679 3.581015 3.614118 3.393658 2.161534 1.092742 2.792798 2.145036 3.472035 2.730304 2.629059 4.534905 4.052865 4.151321 5.767050 5.391834 2.774721 6.114220 3.962641 1.749873 0.000000 6.499284 2.059519 3.249546 3.910968 4.448604 2.161621 2.767122 1.089082 4.175004 2.722595 5.154076 3.380602 3.948605 2.763064 6.539756 4.896734 3.993072 2.679584 4.904824 4.089829 2.474639 3.121309 0.000000 6.417866 2.053628 2.551335 4.169241 3.575906 2.178574 3.498723 1.088483 4.743147 2.660594 6.007805 2.736301 3.367659 3.314633 7.268491 4.413554 4.370167 3.284680 4.824006 3.756222 3.705792 3.795581 1.758203 0.000000 6.964395 4.710024 5.254366 5.909391 3.072339 2.812136 2.157451 4.264342 1.094841 3.349180 2.148965 2.680379 3.787308 4.165635 2.754027 4.843110 5.146205 5.162312 5.424301 5.902117 3.061652 2.509848 4.740357 4.948157 0.000000 5.669887 5.077266 5.926996 6.558491 4.193282 2.829356 2.157924 4.235562 1.093617 2.692209 2.148198 3.431100 3.318898 2.970800 2.754928 4.041860 3.760153 5.535198 4.220939 6.704123 2.504647 3.054398 4.357449 4.907560 1.752264 0.000000 7.675016 5.551482 6.577064 6.334410 5.729065 4.204273 2.746295 5.163318 2.150852 4.623326 1.094302 4.964778 5.618807 4.529488 2.149716 6.388119 5.447785 5.394753 6.304274 6.938171 2.532833 3.044689 5.005908 6.135805 3.052546 2.498496 0.000000 8.675868 5.216517 5.977668 5.657774 4.970001 4.192722 2.744827 5.186005 2.152117 5.034590 1.094102 4.480404 5.908931 5.388433 2.149706 6.924243 6.482058 5.009158 7.166425 6.165867 3.082104 2.496514 5.340701 6.167871 2.502152 3.052384 1.749697 0.000000 4.819270 4.819248 5.026000 6.800086 2.762622 2.794250 3.968361 3.788281 4.041897 2.156559 5.554491 2.442223 1.082116 3.383513 6.163953 2.121404 3.853230 5.988021 3.359611 6.233905 4.641948 4.660505 4.456489 3.558055 3.735304 3.754646 6.063050 6.053123 0.000000 4.817338 4.196159 5.359308 5.977844 5.270385 2.716916 2.848228 2.974689 3.562671 2.160401 4.461742 4.137439 3.382983 1.082680 5.562051 3.851452 2.118559 4.687455 3.359360 6.246022 2.228758 3.773052 2.357626 3.469748 4.393985 3.180376 4.100729 5.098052 4.298249 0.000000 7.332793 7.256201 8.082352 8.305142 6.159566 5.286526 4.214556 6.648428 2.801739 5.257201 2.171895 5.661321 5.709414 5.334293 1.091853 6.189434 5.844333 7.416802 6.244659 8.629264 4.406655 4.721393 6.698341 7.421244 3.116846 2.577066 2.516643 3.068092 6.026173 5.364962 0.000000 8.976540 7.542342 8.339235 8.139452 6.756090 6.032078 4.688474 7.245792 3.483795 6.384008 2.170763 6.335750 7.016246 6.510712 1.090964 7.691502 7.230849 7.421183 7.782257 8.628571 4.855645 4.822287 7.294857 8.154318 3.757911 3.757731 2.490514 2.490803 7.243748 6.330406 1.759846 0.000000 8.381540 7.001284 7.599158 7.797431 5.456190 5.277312 4.213370 6.666029 2.802746 5.624816 2.171308 5.239095 5.997478 6.085243 1.091786 6.745421 6.824831 7.138898 7.119809 8.017012 4.745433 4.385296 6.953466 7.447924 2.576732 3.120499 3.067723 2.515593 6.016730 6.165637 1.760995 1.759752 0.000000 2.853515 6.824755 7.190739 8.930908 5.185200 4.698344 5.712889 5.547409 5.562171 3.392684 6.950261 4.793370 2.141506 3.850511 7.295660 1.081376 3.390552 7.968384 2.148661 8.448384 6.081931 6.627221 5.873391 5.188676 5.470423 4.836409 7.269275 7.707477 2.430908 4.932819 6.801911 8.354181 7.272025 0.000000 2.853046 6.397918 7.423519 8.320644 6.855080 4.653024 5.004540 5.025200 5.230779 3.395880 6.121162 5.840290 3.852800 2.139989 6.804456 3.389730 1.081309 7.043221 2.150978 8.454058 4.524365 6.039529 4.493818 5.123937 5.943995 4.413669 5.746498 6.989872 4.934537 2.429737 6.234723 7.586498 7.403566 4.288904 0.000000 8.928684 2.128689 3.213673 2.138394 5.239810 3.631005 3.269139 2.843928 4.686471 4.827545 5.043779 4.421297 6.086801 4.978066 6.561247 7.217254 6.300879 1.078994 7.298541 3.133439 2.978481 2.758723 2.622926 3.755102 5.232200 5.348612 4.853520 4.721672 6.371579 4.303580 7.080469 7.028184 6.989536 8.176410 6.693398 0.000000 10.879750 3.103297 2.087696 2.140363 4.749287 5.207337 5.615083 4.431820 6.791940 6.574654 7.496474 4.782250 7.226843 7.439488 8.784920 8.542170 8.720814 3.116233 9.204113 1.078878 6.092928 4.870871 5.129129 4.610142 6.644034 7.597747 7.856678 6.938227 6.893776 7.288683 9.456397 9.393356 8.702938 9.159339 9.456043 4.145820 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4282964 0.1744985 0.1439591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.145733 0.000000 9.024752 1.359296 0.000000 10.195793 2.190075 2.258165 0.000000 7.478453 3.818046 3.504756 5.407912 0.000000 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4.386898 3.161075 4.116528 5.121397 4.304017 0.000000 7.421258 7.185636 7.844698 8.165326 6.224098 5.319034 4.231080 6.678651 2.813662 5.301858 2.178877 5.711530 5.787173 5.350951 1.095331 6.274511 5.870405 7.407599 6.301979 8.366145 4.423423 4.747042 6.753639 7.488423 3.138571 2.588928 2.523760 3.078217 6.116171 5.354114 0.000000 9.079016 7.453684 8.004896 7.967901 6.822697 6.071987 4.713425 7.283636 3.501937 6.439654 2.181081 6.387871 7.097263 6.547243 1.094410 7.781050 7.277168 7.438601 7.851535 8.261736 4.885528 4.857257 7.402049 8.200345 3.780941 3.777254 2.502934 2.503320 7.330932 6.344070 1.768562 0.000000 8.456638 6.983584 7.351822 7.792137 5.520871 5.311266 4.234002 6.707407 2.814036 5.666396 2.178254 5.287877 6.062694 6.105319 1.095223 6.813423 6.850056 7.269549 7.164513 7.797701 4.768855 4.416624 7.039791 7.478612 2.594515 3.130104 3.077701 2.523231 6.093598 6.165421 1.768225 1.768318 0.000000 2.873711 6.942324 7.455279 9.091523 5.195069 4.728763 5.766359 5.576945 5.635090 3.408672 7.039082 4.818410 2.154080 3.866861 7.396598 1.082692 3.403420 8.036337 2.152309 8.715875 6.135420 6.669284 5.761771 5.299029 5.534128 4.919250 7.363964 7.785021 2.453132 4.949798 6.908350 8.461480 7.359053 0.000000 2.873396 6.349787 7.497618 8.135885 6.875561 4.682315 5.041349 5.056463 5.255422 3.411370 6.161426 5.867204 3.869380 2.151527 6.831694 3.402878 1.082729 6.826446 2.155295 8.427795 4.569245 6.079518 4.417793 5.326165 5.958851 4.425488 5.797738 7.038235 4.952171 2.450914 6.245132 7.623560 7.418539 4.298271 0.000000 8.708331 2.133917 3.237435 2.153589 5.657867 3.761680 3.462466 2.846607 4.899291 4.791741 5.280091 4.739632 6.098352 4.763627 6.806354 7.144185 6.032697 1.078928 7.100264 3.159907 2.957145 3.164289 2.538210 3.707065 5.549688 5.430924 4.951076 5.091150 6.480955 4.000310 7.223432 7.276145 7.320526 8.138933 6.345527 0.000000 11.107974 3.135142 2.101384 2.155235 5.030097 5.199461 5.324939 4.481341 6.513321 6.660468 7.030296 4.933904 7.456107 7.436657 8.367459 8.797414 8.777516 3.143537 9.371299 1.079425 5.712832 4.453953 5.175593 4.718741 6.458754 7.388477 7.315738 6.384338 7.198531 7.158949 9.094496 8.879871 8.358303 9.494917 9.463712 4.173403 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4276729 0.1697648 0.1438425 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 564 562 563 564 564 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1587.9942403069 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0399907221 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1589.8121946392 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402433213 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1589.0412758352 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0403225671 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1590.0889317809 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402138479 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1590.6959074159 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402248342 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1591.5143290841 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402487201 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1592.3108955026 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402702221 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1591.2681525326 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402431028 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1591.6685824770 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402647323 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1591.5560240416 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402522593 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1591.7781952613 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402681289 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1591.7186902772 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402602191 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1592.6448452604 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402859433 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1591.9358179121 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402649745 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1591.7871181988 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402648629 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1592.0064636323 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402762630 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1591.9810696467 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402781122 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1592.0300182054 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402809332 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1592.0164224968 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402803014 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1591.9217922727 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402740641 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1592.0142319021 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402798178 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 1.15D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.26D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 564 563 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.81333170069 -1261.01191783828 -0.198586137590 -1261.26181567789 -0.249897839610 -1261.29120213286 -0.029386454964 -1261.31222130219 -0.021019169333 -1261.31309039709 -0.000869094902 -1261.31320155420 -0.000111157102 -1261.31320877169 -0.000007217493 -1261.31320942988 -0.000000658195 -1261.31320953058 -0.000000100696 -1261.31320953585 -0.000000005268 -1261.31320953645 -0.000000000603 -1261.31320953653 -0.000000000080 -1261.31320953653 0.000000000002 -1261.31320953657 -0.000000000045 -1261.31320953663 -0.000000000059 -1261.31320954 16 1.257212679675e+03 -6.159264094945e+03 2.037675028309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.30860387e+00 5.83451007e-01 -2.33414569e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005546430 0.014480247 0.000190592 -0.000610165 0.009689788 -0.006661127 -0.008722829 -0.000240262 0.016275739 0.005980211 -0.013316003 -0.005846970 0.001402061 -0.002548724 0.006509792 0.000338427 -0.000728506 0.002347778 0.003143871 -0.002307244 -0.004076707 -0.006394381 0.005446796 -0.003619433 0.000645141 0.001342304 0.001176469 -0.000657867 0.000307306 -0.000120501 0.000723750 -0.001049652 -0.001392083 -0.000136378 0.002376306 -0.001431890 0.000264777 -0.001943401 0.004578019 0.000760276 -0.001177404 -0.005041229 0.003076815 0.001641156 0.000416098 -0.000736994 0.001398355 0.004825839 -0.000346745 0.001656527 -0.004495733 0.003966597 0.008205224 -0.013741179 0.002766597 -0.007140932 -0.000219188 0.000001090 -0.015842514 0.008020643 -0.000677333 0.000409023 -0.000106350 -0.000331122 -0.000865474 0.000416410 0.001127996 -0.000168883 -0.000467190 -0.000154220 -0.000295244 0.001138981 0.000038901 -0.000501296 0.001047033 -0.000658367 0.000901605 -0.000100956 -0.000595693 0.000514163 -0.001812198 0.000372010 -0.001841535 0.000266578 0.000517699 -0.001105093 0.000266097 0.000250407 -0.001026206 -0.000017372 -0.001044187 0.002191368 -0.000103023 0.002079788 -0.000234247 -0.001322702 0.000139474 -0.000735128 0.002287284 -0.000535161 0.001106265 0.000683861 -0.000404318 0.001151139 -0.000624370 -0.000013433 0.000730058 0.000355649 -0.000030266 -0.000479885 0.000397339 0.016275739 0.004196425 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.31610673863 -1261.31619283381 -0.000086095182 -1261.31619274725 0.000000086558 -1261.31619376764 -0.000001020385 -1261.31619379759 -0.000000029953 -1261.31619380552 -0.000000007929 -1261.31619380636 -0.000000000843 -1261.31619380660 -0.000000000233 -1261.31619380663 -0.000000000032 -1261.31619380676 -0.000000000131 -1261.31619381 10 1.256656430142e+03 -6.136632945044e+03 2.026689054848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT152497.300S Tue Jul 27 15:57:37 2021 -1.18375422e+00 2.84864904e-01 -2.23378199e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.3161938 5.805E-9 6.581E-6 9.4205501,-14.8096181,5.3890679,3.2991595,-0.1719982,1.7444463 C01 [X(C15H17Cl1N4)] -0.1794466 1.3765814 -2.1319068 -0.000007575 -0.000000217 0.000008187 -0.000006808 0.000007935 -0.000016381 0.000005965 -0.000010288 -0.000014063 0.000010005 0.000002063 -0.000015021 -0.000006023 -0.000005976 -0.000003788 0.000000481 0.000001402 -0.000004612 0.000001776 0.000002198 0.000002530 0.000009282 -0.000007782 -0.000010790 -0.000002463 -0.000000122 0.000004008 -0.000001100 -0.000004455 0.000005164 0.000001496 0.000005537 0.000008083 -0.000003554 -0.000005856 -0.000002909 -0.000002491 -0.000008921 -0.000001838 -0.000000730 0.000001274 -0.000000148 -0.000001742 0.000004351 0.000012154 -0.000008600 -0.000002507 0.000002030 -0.000000645 0.000001309 0.000002210 0.000011965 0.000008280 -0.000003403 -0.000002503 -0.000010106 0.000008339 0.000003063 0.000000388 -0.000012564 0.000002887 0.000004600 -0.000000024 0.000001860 0.000001127 -0.000002917 0.000002121 0.000000096 -0.000009025 -0.000000293 -0.000001693 -0.000008521 -0.000003504 -0.000001425 0.000005176 -0.000001740 0.000002442 0.000007574 0.000003290 0.000007199 0.000007346 0.000002347 0.000005465 0.000005693 -0.000007327 -0.000010127 0.000000911 0.000002939 0.000004245 0.000001818 -0.000001561 0.000004802 0.000014973 0.000000591 0.000007340 0.000014696 -0.000002881 0.000002526 0.000012895 -0.000008942 -0.000009505 0.000004687 0.000000186 0.000002430 0.000005281 0.000005730 0.000004694 -0.000010252 0.000004499 -0.000002724 -0.000017498 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-324 PAULAPLA Optimization myclobutanil CONF78 octanol EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization myclobutanil CONF78 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF78/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7658 1.3593 1.4525 1.3471 1.321 1.324 1.3622 1.1527 1.5591 1.5657 1.5392 1.4704 1.5293 1.0938 1.0933 1.0885 1.0899 1.532 1.0965 1.0952 1.3956 1.4001 1.5297 1.0971 1.0967 1.3948 1.083 1.3907 1.0832 1.0953 1.0944 1.0952 1.388 1.0827 1.3914 1.0827 1.0789 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.8532 109.5395 128.5617 102.7551 102.9449 110.7658 112.0776 107.6933 107.1412 108.895 110.2433 114.7674 107.5346 108.0258 110.0218 109.4687 106.6953 114.3671 106.9397 108.5474 108.1758 109.9857 108.6554 111.9846 109.6825 109.8266 109.2454 109.3597 106.5924 122.6923 118.7948 118.512 112.6782 109.201 109.2563 109.5408 109.5816 106.3855 121.0796 120.6763 118.2437 121.1869 120.5638 118.2483 111.1247 111.3568 111.0815 107.7355 107.6474 107.7215 119.049 120.2696 120.6813 118.9496 120.3764 120.6738 110.153 122.807 127.0399 119.4643 119.3133 121.2224 114.6072 121.8665 123.525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 5 5 12 12 6 6 3 3 -1 -2 180.5172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.4217 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 -177.8436 -0.1041 77.8357 -162.4337 -45.3756 -99.4396 20.291 137.3491 0.1845 -179.9654 177.7289 -2.421 -0.0074 -179.6086 -0.1751 179.9827 0.1141 179.7078 175.172 52.4058 -62.4068 55.572 -67.1942 177.9933 -65.8487 171.3851 56.5725 50.3454 -68.6905 172.7772 172.8665 53.8306 -64.7017 -67.9057 173.0584 54.5261 -125.7419 54.5899 112.5571 -67.1111 -5.7985 174.5333 178.7029 57.2409 -59.5901 -59.8796 178.6584 61.8275 57.0645 -64.3974 178.7716 179.7123 57.7487 -58.2326 -58.5745 179.4618 63.4805 57.7377 -64.2259 179.7927 -179.9015 0.3419 -0.2323 -179.989 179.9169 -0.4645 0.2346 179.8532 -59.8398 -179.954 59.9787 61.9317 -58.1826 -178.2499 178.289 58.1747 -61.8926 0.078 -179.8669 179.8404 -0.1045 -0.0818 179.753 -179.709 0.1258 -179.9394 0.0814 0.0052 -179.974 179.9414 -0.0794 0.1071 -179.9137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00194 0.00252 0.00310 0.00318 0.00363 0.00419 0.00544 0.00853 0.01536 0.01726 0.01757 0.02158 0.02295 0.02346 0.02586 0.02659 0.02865 0.02957 0.03462 0.03639 0.03793 0.03831 0.03850 0.03963 0.04024 0.04283 0.04518 0.04551 0.05047 0.05793 0.05844 0.06575 0.06884 0.07049 0.07309 0.07312 0.07505 0.08574 0.08745 0.09216 0.09853 0.10913 0.11337 0.11543 0.11696 0.11735 0.12040 0.12095 0.12697 0.12996 0.13442 0.13682 0.15305 0.15765 0.17439 0.17811 0.17949 0.18369 0.19376 0.19752 0.20411 0.20740 0.22178 0.23056 0.23421 0.24737 0.25314 0.25406 0.26012 0.27993 0.28581 0.29059 0.29418 0.31176 0.31508 0.31983 0.32358 0.32719 0.32759 0.32924 0.32995 0.33124 0.33451 0.33858 0.34048 0.34152 0.34702 0.35181 0.35970 0.36096 0.36175 0.36436 0.36897 0.37222 0.37493 0.40150 0.41282 0.42692 0.44395 0.46474 0.46784 0.49787 0.50506 0.55386 1.24756 Angle between quadratic step and forces= 73.80 degrees. 1 2 0.00019459 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33686 2.56870 2.74481 2.54559 2.49633 2.50195 2.57423 2.17823 2.94619 2.95879 2.90870 2.77861 2.89004 2.06704 2.06602 2.05704 2.05958 2.89504 2.07209 2.06969 2.63726 2.64582 2.89074 2.07317 2.07245 2.63576 2.04666 2.62798 2.04688 2.06988 2.06814 2.06967 2.62296 2.04599 2.62932 2.04606 2.03888 2.03982 2.12674 1.91182 2.24383 1.79341 1.79673 1.93323 1.95612 1.87960 1.86997 1.90058 1.92411 2.00307 1.87683 1.88541 1.92024 1.91059 1.86218 1.99608 1.86645 1.89451 1.88802 1.91961 1.89639 1.95450 1.91432 1.91684 1.90669 1.90869 1.86039 2.14139 2.07336 2.06843 1.96660 1.90592 1.90688 1.91185 1.91256 1.85678 2.11324 2.10620 2.06374 2.11511 2.10423 2.06382 1.93949 1.94354 1.93874 1.88034 1.87880 1.88009 2.07780 2.09910 2.10629 2.07606 2.10096 2.10616 1.92253 2.14339 2.21726 2.08505 2.08241 2.11573 2.00027 2.12697 2.15592 3.15062 3.16641 -3.10396 -0.00182 1.35849 -2.83500 -0.79195 -1.73555 0.35414 2.39719 0.00322 -3.14099 3.10195 -0.04225 -0.00013 -3.13476 -0.00306 3.14129 0.00199 3.13649 3.05733 0.91465 -1.08920 0.96991 -1.17276 3.10657 -1.14928 2.99123 0.98738 0.87869 -1.19888 3.01553 3.01709 0.93952 -1.12926 -1.18518 3.02044 0.95166 -2.19461 0.95277 1.96449 -1.17131 -0.10120 3.04618 3.11895 0.99904 -1.04004 -1.04510 3.11818 1.07909 0.99596 -1.12395 3.12015 3.13657 1.00791 -1.01635 -1.02232 3.13220 1.10794 1.00771 -1.12095 3.13797 -3.13987 0.00597 -0.00405 -3.14140 3.14014 -0.00811 0.00409 3.13903 -1.04440 -3.14079 1.04683 1.08091 -1.01548 -3.11105 3.11173 1.01534 -1.08023 0.00136 -3.13927 3.13881 -0.00182 -0.00143 3.13728 -3.13651 0.00220 -3.14054 0.00142 0.00009 -3.14114 3.14057 -0.00139 0.00187 -3.14009 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00004 -0.00002 0.00019 -0.00004 0.00006 0.00009 0.00008 0.00033 0.00036 0.00035 0.00004 -0.00005 -0.00021 -0.00030 0.00003 0.00003 -0.00002 0.00008 -0.00001 -0.00001 -0.00006 -0.00004 -0.00004 -0.00009 -0.00007 -0.00007 -0.00006 -0.00004 -0.00004 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00002 0.00001 0.00003 0.00018 0.00012 0.00016 0.00011 0.00017 0.00011 -0.00012 -0.00013 -0.00012 -0.00014 -0.00015 -0.00014 -0.00013 -0.00014 -0.00013 -0.00018 -0.00019 -0.00018 -0.00017 -0.00018 -0.00017 -0.00018 -0.00018 -0.00018 -0.00004 -0.00005 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00004 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00004 -0.00002 0.00019 -0.00004 0.00006 0.00009 0.00008 0.00033 0.00036 0.00035 0.00004 -0.00005 -0.00021 -0.00030 0.00003 0.00003 -0.00002 0.00008 -0.00001 -0.00001 -0.00006 -0.00004 -0.00004 -0.00009 -0.00007 -0.00007 -0.00006 -0.00004 -0.00004 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00002 0.00001 0.00003 0.00018 0.00012 0.00016 0.00011 0.00017 0.00011 -0.00012 -0.00013 -0.00012 -0.00014 -0.00015 -0.00014 -0.00013 -0.00014 -0.00013 -0.00018 -0.00019 -0.00018 -0.00017 -0.00018 -0.00017 -0.00018 -0.00018 -0.00018 -0.00004 -0.00005 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00004 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 3.33689 2.56872 2.74479 2.54558 2.49632 2.50196 2.57423 2.17823 2.94617 2.95880 2.90869 2.77861 2.89003 2.06705 2.06602 2.05704 2.05959 2.89504 2.07209 2.06969 2.63725 2.64583 2.89074 2.07317 2.07245 2.63577 2.04666 2.62798 2.04687 2.06987 2.06813 2.06967 2.62295 2.04599 2.62932 2.04606 2.03888 2.03982 2.12676 1.91181 2.24381 1.79342 1.79672 1.93323 1.95611 1.87961 1.86999 1.90057 1.92409 2.00306 1.87682 1.88541 1.92024 1.91060 1.86218 1.99608 1.86644 1.89452 1.88805 1.91959 1.89638 1.95451 1.91432 1.91683 1.90669 1.90869 1.86038 2.14139 2.07336 2.06843 1.96660 1.90592 1.90688 1.91185 1.91256 1.85677 2.11324 2.10620 2.06374 2.11511 2.10423 2.06382 1.93949 1.94354 1.93874 1.88034 1.87880 1.88009 2.07779 2.09910 2.10629 2.07605 2.10097 2.10616 1.92254 2.14339 2.21725 2.08504 2.08240 2.11574 2.00027 2.12697 2.15591 3.15066 3.16638 -3.10377 -0.00185 1.35855 -2.83492 -0.79188 -1.73522 0.35450 2.39754 0.00326 -3.14104 3.10175 -0.04255 -0.00010 -3.13473 -0.00308 3.14137 0.00199 3.13648 3.05727 0.91461 -1.08925 0.96982 -1.17283 3.10650 -1.14934 2.99119 0.98733 0.87873 -1.19885 3.01557 3.01713 0.93955 -1.12922 -1.18516 3.02045 0.95169 -2.19443 0.95290 1.96465 -1.17120 -0.10104 3.04629 3.11884 0.99892 -1.04016 -1.04524 3.11803 1.07895 0.99583 -1.12409 3.12002 3.13639 1.00772 -1.01653 -1.02249 3.13202 1.10777 1.00753 -1.12114 3.13779 -3.13991 0.00592 -0.00404 -3.14140 3.14017 -0.00809 0.00408 3.13899 -1.04446 -3.14085 1.04676 1.08086 -1.01553 -3.11110 3.11167 1.01528 -1.08029 0.00136 -3.13926 3.13882 -0.00181 -0.00142 3.13730 -3.13649 0.00223 -3.14054 0.00141 0.00008 -3.14115 3.14057 -0.00138 0.00187 -3.14009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000902 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.171384e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7658 1.3593 1.4525 1.3471 1.321 1.324 1.3622 1.1527 1.5591 1.5657 1.5392 1.4704 1.5293 1.0938 1.0933 1.0885 1.0899 1.532 1.0965 1.0952 1.3956 1.4001 1.5297 1.0971 1.0967 1.3948 1.083 1.3907 1.0832 1.0953 1.0944 1.0952 1.388 1.0827 1.3914 1.0827 1.0789 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.8532 109.5395 128.5617 102.7551 102.9449 110.7658 112.0776 107.6933 107.1412 108.895 110.2433 114.7674 107.5346 108.0258 110.0218 109.4687 106.6953 114.3671 106.9397 108.5474 108.1758 109.9857 108.6554 111.9846 109.6825 109.8266 109.2454 109.3597 106.5924 122.6923 118.7948 118.512 112.6782 109.201 109.2563 109.5408 109.5816 106.3855 121.0796 120.6763 118.2437 121.1869 120.5638 118.2483 111.1247 111.3568 111.0815 107.7355 107.6474 107.7215 119.049 120.2696 120.6813 118.9496 120.3764 120.6738 110.153 122.807 127.0399 119.4643 119.3133 121.2224 114.6072 121.8665 123.525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 3 -1 180.5172 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 -177.8436 -0.1041 77.8357 -162.4337 -45.3756 -99.4396 20.291 137.3491 0.1845 -179.9654 177.7289 -2.421 -0.0074 -179.6086 -0.1751 179.9827 0.1141 179.7078 175.172 52.4058 -62.4068 55.572 -67.1942 177.9933 -65.8487 171.3851 56.5725 50.3454 -68.6905 172.7772 172.8665 53.8306 -64.7017 -67.9057 173.0584 54.5261 -125.7419 54.5899 112.5571 -67.1111 -5.7985 174.5333 178.7029 57.2409 -59.5901 -59.8796 178.6584 61.8275 57.0645 -64.3974 178.7716 179.7123 57.7487 -58.2326 -58.5745 179.4618 63.4805 57.7377 -64.2259 179.7927 -179.9015 0.3419 -0.2323 -179.989 179.9169 -0.4645 0.2346 179.8532 -59.8398 -179.954 59.9787 61.9317 -58.1826 -178.2499 178.289 58.1747 -61.8926 0.078 -179.8669 179.8404 -0.1045 -0.0818 179.753 -179.709 0.1258 -179.9394 0.0814 0.0052 -179.974 179.9414 -0.0794 0.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1592.0142319021 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402798178 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.145733 0.000000 9.024752 1.359296 0.000000 10.195793 2.190075 2.258165 0.000000 7.478453 3.818046 3.504756 5.407912 0.000000 6.093543 2.537282 3.256108 4.492930 2.622826 0.000000 6.815297 2.966505 3.765332 4.315811 3.422095 1.559054 0.000000 6.708449 1.452491 2.457913 3.604523 3.472447 1.565724 2.571591 0.000000 6.708550 4.447209 5.076377 5.680236 3.762970 2.601402 1.529341 3.963921 0.000000 4.555030 3.825353 4.634427 5.872306 3.473065 1.539217 2.569780 2.498251 3.072791 0.000000 7.835797 5.307816 5.938464 6.043481 5.039246 3.954581 2.537728 5.106268 1.531989 4.503220 0.000000 6.777184 3.045807 3.132669 4.854031 1.152670 1.470377 2.446647 2.470743 3.050170 2.469289 4.420990 0.000000 4.025778 4.860729 5.420847 6.975179 3.459829 2.576298 3.706437 3.543056 3.857187 1.395576 5.354379 2.812212 0.000000 4.022181 4.386995 5.455904 6.283701 4.830068 2.530925 3.062071 3.077665 3.547559 1.400109 4.713601 3.766959 2.402781 0.000000 8.158132 6.757518 7.307589 7.524765 5.869893 5.149303 3.907136 6.458223 2.548355 5.447344 1.529715 5.426194 6.034511 5.652182 0.000000 2.730520 6.089556 6.734133 8.219692 4.791580 3.858042 4.853599 4.694300 4.835117 2.429560 6.236039 4.205080 1.394785 2.784169 6.732628 0.000000 2.731237 5.712648 6.759621 7.633728 5.863619 3.825362 4.374859 4.348549 4.587929 2.431209 5.688793 4.898109 2.786653 1.390666 6.387880 2.421709 0.000000 8.952026 1.347068 2.210678 1.323977 4.971790 3.502767 3.400848 2.522627 4.876078 4.750482 5.389139 4.188207 5.941266 5.027201 6.907740 7.111178 6.358124 0.000000 1.765792 6.432330 7.298501 8.490970 5.830485 4.327859 5.107085 5.004820 5.128590 2.789239 6.367718 5.055876 2.398345 2.396469 6.881168 1.388011 1.391378 7.272854 0.000000 10.170353 2.094189 1.321003 1.362223 4.582595 4.301196 4.431422 3.493322 5.729367 5.743311 6.305333 4.264217 6.640002 6.431479 7.710697 7.954531 7.776725 2.101574 8.437750 0.000000 6.729132 3.120304 4.196026 4.313929 4.429050 2.157474 1.093832 2.709225 2.163526 2.838280 2.783219 3.375476 4.155999 2.813687 4.205463 5.129307 4.106180 3.237337 5.092310 4.731428 0.000000 7.874045 2.630666 3.198428 3.544748 3.409861 2.163522 1.093289 2.798016 2.156085 3.494186 2.752373 2.633267 4.561948 4.078517 4.184186 5.803114 5.425385 2.894914 6.146422 3.636701 1.754667 0.000000 6.407489 2.053287 3.300768 3.901463 4.470137 2.167877 2.853222 1.088537 4.238705 2.646129 5.256479 3.395960 3.853720 2.685544 6.630582 4.786512 3.898043 2.635340 4.788218 4.125728 2.559149 3.246809 0.000000 6.618287 2.074771 2.656613 4.204238 3.486085 2.192219 3.513087 1.089884 4.777560 2.765141 6.040645 2.675789 3.452702 3.477259 7.317544 4.538001 4.554816 3.277469 4.985310 3.844811 3.742985 3.750205 1.769674 0.000000 7.029403 4.726220 5.083482 5.988833 3.115377 2.828412 2.161207 4.292911 1.096505 3.375113 2.157942 2.710870 3.833449 4.176705 2.776057 4.891698 5.165189 5.329877 5.454918 5.799304 3.067725 2.515953 4.795636 4.955062 0.000000 5.748243 5.026078 5.776311 6.472569 4.233554 2.848105 2.162092 4.255199 1.095232 2.726055 2.158461 3.463848 3.382857 2.979247 2.770797 4.110720 3.781610 5.524307 4.265934 6.546926 2.508982 3.062472 4.375278 4.975906 1.757194 0.000000 7.782399 5.389556 6.213992 6.026987 5.772898 4.229497 2.755759 5.178308 2.157794 4.672836 1.097075 4.997972 5.689625 4.568506 2.160150 6.471369 5.501451 5.275783 6.375076 6.507884 2.549754 3.059993 5.104859 6.181873 3.061307 2.509788 0.000000 8.768569 5.119022 5.583375 5.514829 5.011810 4.219587 2.760281 5.215014 2.158220 5.079739 1.096693 4.510874 5.967352 5.427099 2.160387 6.991263 6.529979 5.081769 7.223108 5.764377 3.107539 2.521374 5.475410 6.169877 2.504386 3.061393 1.756453 0.000000 4.863149 4.956764 5.244870 7.033806 2.751539 2.803233 4.001319 3.801667 4.100370 2.159372 5.622660 2.444648 1.083045 3.393996 6.249117 2.132633 3.869460 6.148962 3.370609 6.500130 4.671092 4.677834 4.369082 3.582368 3.788906 3.823271 6.130781 6.107889 0.000000 4.860325 4.085766 5.306348 5.745299 5.280937 2.724293 2.857879 2.985795 3.559894 2.162372 4.473861 4.147533 3.392672 1.083160 5.567967 3.867117 2.129095 4.451594 3.369877 6.109514 2.243491 3.789621 2.321955 3.622915 4.386898 3.161075 4.116528 5.121397 4.304017 0.000000 7.421258 7.185636 7.844698 8.165326 6.224098 5.319034 4.231080 6.678651 2.813662 5.301858 2.178877 5.711530 5.787173 5.350951 1.095331 6.274511 5.870405 7.407599 6.301979 8.366145 4.423423 4.747042 6.753639 7.488423 3.138571 2.588928 2.523760 3.078217 6.116171 5.354114 0.000000 9.079016 7.453684 8.004896 7.967901 6.822697 6.071987 4.713425 7.283636 3.501937 6.439654 2.181081 6.387871 7.097263 6.547243 1.094410 7.781050 7.277168 7.438601 7.851535 8.261736 4.885528 4.857257 7.402049 8.200345 3.780941 3.777254 2.502934 2.503320 7.330932 6.344070 1.768562 0.000000 8.456638 6.983584 7.351822 7.792137 5.520871 5.311266 4.234002 6.707407 2.814036 5.666396 2.178254 5.287877 6.062694 6.105319 1.095223 6.813423 6.850056 7.269549 7.164513 7.797701 4.768855 4.416624 7.039791 7.478612 2.594515 3.130104 3.077701 2.523231 6.093598 6.165421 1.768225 1.768318 0.000000 2.873711 6.942324 7.455279 9.091523 5.195069 4.728763 5.766359 5.576945 5.635090 3.408672 7.039082 4.818410 2.154080 3.866861 7.396598 1.082692 3.403420 8.036337 2.152309 8.715875 6.135420 6.669284 5.761771 5.299029 5.534128 4.919250 7.363964 7.785021 2.453132 4.949798 6.908350 8.461480 7.359053 0.000000 2.873396 6.349787 7.497618 8.135885 6.875561 4.682315 5.041349 5.056463 5.255422 3.411370 6.161426 5.867204 3.869380 2.151527 6.831694 3.402878 1.082729 6.826446 2.155295 8.427795 4.569245 6.079518 4.417793 5.326165 5.958851 4.425488 5.797738 7.038235 4.952171 2.450914 6.245132 7.623560 7.418539 4.298271 0.000000 8.708331 2.133917 3.237435 2.153589 5.657867 3.761680 3.462466 2.846607 4.899291 4.791741 5.280091 4.739632 6.098352 4.763627 6.806354 7.144185 6.032697 1.078928 7.100264 3.159907 2.957145 3.164289 2.538210 3.707065 5.549688 5.430924 4.951076 5.091150 6.480955 4.000310 7.223432 7.276145 7.320526 8.138933 6.345527 0.000000 11.107974 3.135142 2.101384 2.155235 5.030097 5.199461 5.324939 4.481341 6.513321 6.660468 7.030296 4.933904 7.456107 7.436657 8.367459 8.797414 8.777516 3.143537 9.371299 1.079425 5.712832 4.453953 5.175593 4.718741 6.458754 7.388477 7.315738 6.384338 7.198531 7.158949 9.094496 8.879871 8.358303 9.494917 9.463712 4.173403 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4276729 0.1697648 0.1438425 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 1.15D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.26D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31619380659 -1261.31619380663 -0.000000000038 -1261.31619381 2 1.256656429992e+03 -6.136632939444e+03 2.026689049398e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11440 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.42D+02 6.14D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 5.74D+01 8.80D-01. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 1.31D+00 8.38D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 5.31D-03 5.11D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 1.43D-05 2.83D-04. 100 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 2.18D-08 1.06D-05. 35 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 3.15D-11 5.15D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 3.79D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 693 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.913 9.322 206.485 6.669 -10.332 283.517 364.536 13.148 219.763 8.595 -13.840 343.356 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT76383.500S Tue Jul 27 17:17:18 2021 -1.18375439e+00 2.84864859e-01 -2.23378230e+00 3.42913193e+02 9.32217384e+00 2.06484689e+02 6.66938282e+00 -1.03324106e+01 2.83517354e+02 -9.5437 -0.0010 0.0011 0.0018 5.2011 13.7785 31.1679 37.5864 48.7846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8482 36.8546 48.3794 54.5785 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-0.000002466 -0.000000127 0.000004007 -0.000001100 -0.000004450 0.000005152 0.000001494 0.000005539 0.000008082 -0.000003554 -0.000005859 -0.000002903 -0.000002491 -0.000008927 -0.000001829 -0.000000737 0.000001290 -0.000000154 -0.000001740 0.000004352 0.000012155 -0.000008605 -0.000002495 0.000002019 -0.000000642 0.000001307 0.000002217 0.000011965 0.000008278 -0.000003404 -0.000002496 -0.000010126 0.000008333 0.000003063 0.000000383 -0.000012562 0.000002888 0.000004600 -0.000000024 0.000001860 0.000001128 -0.000002917 0.000002121 0.000000096 -0.000009026 -0.000000293 -0.000001693 -0.000008521 -0.000003504 -0.000001424 0.000005175 -0.000001739 0.000002443 0.000007573 0.000003290 0.000007199 0.000007347 0.000002347 0.000005463 0.000005693 -0.000007326 -0.000010128 0.000000914 0.000002939 0.000004245 0.000001822 -0.000001561 0.000004801 0.000014973 0.000000590 0.000007340 0.000014696 -0.000002881 0.000002526 0.000012895 -0.000008942 -0.000009505 0.000004689 0.000000186 0.000002428 0.000005285 0.000005730 0.000004694 -0.000010252 0.000004499 -0.000002727 -0.000017496 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF78/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction myclobutanil CONF78 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1592.0142319021 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402798178 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.145733 0.000000 9.024752 1.359296 0.000000 10.195793 2.190075 2.258165 0.000000 7.478453 3.818046 3.504756 5.407912 0.000000 6.093543 2.537282 3.256108 4.492930 2.622826 0.000000 6.815297 2.966505 3.765332 4.315811 3.422095 1.559054 0.000000 6.708449 1.452491 2.457913 3.604523 3.472447 1.565724 2.571591 0.000000 6.708550 4.447209 5.076377 5.680236 3.762970 2.601402 1.529341 3.963921 0.000000 4.555030 3.825353 4.634427 5.872306 3.473065 1.539217 2.569780 2.498251 3.072791 0.000000 7.835797 5.307816 5.938464 6.043481 5.039246 3.954581 2.537728 5.106268 1.531989 4.503220 0.000000 6.777184 3.045807 3.132669 4.854031 1.152670 1.470377 2.446647 2.470743 3.050170 2.469289 4.420990 0.000000 4.025778 4.860729 5.420847 6.975179 3.459829 2.576298 3.706437 3.543056 3.857187 1.395576 5.354379 2.812212 0.000000 4.022181 4.386995 5.455904 6.283701 4.830068 2.530925 3.062071 3.077665 3.547559 1.400109 4.713601 3.766959 2.402781 0.000000 8.158132 6.757518 7.307589 7.524765 5.869893 5.149303 3.907136 6.458223 2.548355 5.447344 1.529715 5.426194 6.034511 5.652182 0.000000 2.730520 6.089556 6.734133 8.219692 4.791580 3.858042 4.853599 4.694300 4.835117 2.429560 6.236039 4.205080 1.394785 2.784169 6.732628 0.000000 2.731237 5.712648 6.759621 7.633728 5.863619 3.825362 4.374859 4.348549 4.587929 2.431209 5.688793 4.898109 2.786653 1.390666 6.387880 2.421709 0.000000 8.952026 1.347068 2.210678 1.323977 4.971790 3.502767 3.400848 2.522627 4.876078 4.750482 5.389139 4.188207 5.941266 5.027201 6.907740 7.111178 6.358124 0.000000 1.765792 6.432330 7.298501 8.490970 5.830485 4.327859 5.107085 5.004820 5.128590 2.789239 6.367718 5.055876 2.398345 2.396469 6.881168 1.388011 1.391378 7.272854 0.000000 10.170353 2.094189 1.321003 1.362223 4.582595 4.301196 4.431422 3.493322 5.729367 5.743311 6.305333 4.264217 6.640002 6.431479 7.710697 7.954531 7.776725 2.101574 8.437750 0.000000 6.729132 3.120304 4.196026 4.313929 4.429050 2.157474 1.093832 2.709225 2.163526 2.838280 2.783219 3.375476 4.155999 2.813687 4.205463 5.129307 4.106180 3.237337 5.092310 4.731428 0.000000 7.874045 2.630666 3.198428 3.544748 3.409861 2.163522 1.093289 2.798016 2.156085 3.494186 2.752373 2.633267 4.561948 4.078517 4.184186 5.803114 5.425385 2.894914 6.146422 3.636701 1.754667 0.000000 6.407489 2.053287 3.300768 3.901463 4.470137 2.167877 2.853222 1.088537 4.238705 2.646129 5.256479 3.395960 3.853720 2.685544 6.630582 4.786512 3.898043 2.635340 4.788218 4.125728 2.559149 3.246809 0.000000 6.618287 2.074771 2.656613 4.204238 3.486085 2.192219 3.513087 1.089884 4.777560 2.765141 6.040645 2.675789 3.452702 3.477259 7.317544 4.538001 4.554816 3.277469 4.985310 3.844811 3.742985 3.750205 1.769674 0.000000 7.029403 4.726220 5.083482 5.988833 3.115377 2.828412 2.161207 4.292911 1.096505 3.375113 2.157942 2.710870 3.833449 4.176705 2.776057 4.891698 5.165189 5.329877 5.454918 5.799304 3.067725 2.515953 4.795636 4.955062 0.000000 5.748243 5.026078 5.776311 6.472569 4.233554 2.848105 2.162092 4.255199 1.095232 2.726055 2.158461 3.463848 3.382857 2.979247 2.770797 4.110720 3.781610 5.524307 4.265934 6.546926 2.508982 3.062472 4.375278 4.975906 1.757194 0.000000 7.782399 5.389556 6.213992 6.026987 5.772898 4.229497 2.755759 5.178308 2.157794 4.672836 1.097075 4.997972 5.689625 4.568506 2.160150 6.471369 5.501451 5.275783 6.375076 6.507884 2.549754 3.059993 5.104859 6.181873 3.061307 2.509788 0.000000 8.768569 5.119022 5.583375 5.514829 5.011810 4.219587 2.760281 5.215014 2.158220 5.079739 1.096693 4.510874 5.967352 5.427099 2.160387 6.991263 6.529979 5.081769 7.223108 5.764377 3.107539 2.521374 5.475410 6.169877 2.504386 3.061393 1.756453 0.000000 4.863149 4.956764 5.244870 7.033806 2.751539 2.803233 4.001319 3.801667 4.100370 2.159372 5.622660 2.444648 1.083045 3.393996 6.249117 2.132633 3.869460 6.148962 3.370609 6.500130 4.671092 4.677834 4.369082 3.582368 3.788906 3.823271 6.130781 6.107889 0.000000 4.860325 4.085766 5.306348 5.745299 5.280937 2.724293 2.857879 2.985795 3.559894 2.162372 4.473861 4.147533 3.392672 1.083160 5.567967 3.867117 2.129095 4.451594 3.369877 6.109514 2.243491 3.789621 2.321955 3.622915 4.386898 3.161075 4.116528 5.121397 4.304017 0.000000 7.421258 7.185636 7.844698 8.165326 6.224098 5.319034 4.231080 6.678651 2.813662 5.301858 2.178877 5.711530 5.787173 5.350951 1.095331 6.274511 5.870405 7.407599 6.301979 8.366145 4.423423 4.747042 6.753639 7.488423 3.138571 2.588928 2.523760 3.078217 6.116171 5.354114 0.000000 9.079016 7.453684 8.004896 7.967901 6.822697 6.071987 4.713425 7.283636 3.501937 6.439654 2.181081 6.387871 7.097263 6.547243 1.094410 7.781050 7.277168 7.438601 7.851535 8.261736 4.885528 4.857257 7.402049 8.200345 3.780941 3.777254 2.502934 2.503320 7.330932 6.344070 1.768562 0.000000 8.456638 6.983584 7.351822 7.792137 5.520871 5.311266 4.234002 6.707407 2.814036 5.666396 2.178254 5.287877 6.062694 6.105319 1.095223 6.813423 6.850056 7.269549 7.164513 7.797701 4.768855 4.416624 7.039791 7.478612 2.594515 3.130104 3.077701 2.523231 6.093598 6.165421 1.768225 1.768318 0.000000 2.873711 6.942324 7.455279 9.091523 5.195069 4.728763 5.766359 5.576945 5.635090 3.408672 7.039082 4.818410 2.154080 3.866861 7.396598 1.082692 3.403420 8.036337 2.152309 8.715875 6.135420 6.669284 5.761771 5.299029 5.534128 4.919250 7.363964 7.785021 2.453132 4.949798 6.908350 8.461480 7.359053 0.000000 2.873396 6.349787 7.497618 8.135885 6.875561 4.682315 5.041349 5.056463 5.255422 3.411370 6.161426 5.867204 3.869380 2.151527 6.831694 3.402878 1.082729 6.826446 2.155295 8.427795 4.569245 6.079518 4.417793 5.326165 5.958851 4.425488 5.797738 7.038235 4.952171 2.450914 6.245132 7.623560 7.418539 4.298271 0.000000 8.708331 2.133917 3.237435 2.153589 5.657867 3.761680 3.462466 2.846607 4.899291 4.791741 5.280091 4.739632 6.098352 4.763627 6.806354 7.144185 6.032697 1.078928 7.100264 3.159907 2.957145 3.164289 2.538210 3.707065 5.549688 5.430924 4.951076 5.091150 6.480955 4.000310 7.223432 7.276145 7.320526 8.138933 6.345527 0.000000 11.107974 3.135142 2.101384 2.155235 5.030097 5.199461 5.324939 4.481341 6.513321 6.660468 7.030296 4.933904 7.456107 7.436657 8.367459 8.797414 8.777516 3.143537 9.371299 1.079425 5.712832 4.453953 5.175593 4.718741 6.458754 7.388477 7.315738 6.384338 7.198531 7.158949 9.094496 8.879871 8.358303 9.494917 9.463712 4.173403 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4276729 0.1697648 0.1438425 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 1.15D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.26D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 564 563 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31619380672 -1261.31619381 1 1.256656430048e+03 -6.136632939690e+03 2.026689049589e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT746S Tue Jul 27 17:18:10 2021 GINC-CIBELES2-324 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanil CONF78 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3161938 RMSD=1.905e-09 Dipole=-0.1794468,1.3765817,-2.1319072 Quadrupole=9.4205509,-14.8096188,5.3890679,3.299159,-0.1719978,1.744445 PG=C01 [X(C15H17Cl1N4)] 0 -2.0912825833 5.0563938627 0.0803851047 0 -0.6862227742 -2.9345550463 -0.643157637 0 -0.6403545101 -3.8464489855 0.3638339848 0 0.0577117122 -4.7720860552 -1.5740018342 0 0.4677088008 -1.468821869 2.6881402712 0 0.0147813611 -0.6595430225 0.2347466082 0 1.3587496923 -0.7877905826 -0.5449656183 0 -1.0910569109 -1.5586595743 -0.4134830875 0 2.472316856 0.1412481805 -0.0594345258 0 -0.5178132647 0.7845934488 0.2359885567 0 3.7709470841 -0.0596610039 -0.8469533235 0 0.2521099435 -1.1154601568 1.6123616337 0 -0.8379300458 1.468943621 1.4093691894 0 -0.6958795641 1.4387750189 -0.9890191735 0 4.8941121612 0.8672807031 -0.3786522937 0 -1.3202999174 2.7771047646 1.3711862986 0 -1.1756559065 2.7428170378 -1.0459561808 0 -0.2641618234 -3.5057502709 -1.7877939405 0 -1.482886365 3.3998461562 0.1414164126 0 -0.1889315127 -4.9292066616 -0.2435384984 0 1.1464601711 -0.5978938912 -1.6010630893 0 1.693495556 -1.8261264567 -0.4736525848 0 -1.3458736739 -1.13680264 -1.3840586475 0 -1.9839575898 -1.5597239704 0.2114770856 0 2.6640572748 -0.0371027438 1.0053422943 0 2.1511367303 1.1844967969 -0.1489275204 0 3.5761382109 0.1095283247 -1.9132543278 0 4.0929665283 -1.1038068626 -0.7531542886 0 -0.7136214015 0.9965364494 2.3759945679 0 -0.4557946514 0.9397540049 -1.9199178608 0 4.6100537941 1.9192476197 -0.4901239838 0 5.8101863848 0.7064022455 -0.9554190275 0 5.1307115195 0.6973309811 0.6771184767 0 -1.5625242199 3.2964898559 2.2897663959 0 -1.3045755572 3.2375964883 -2.0003534815 0 -0.2137961788 -2.9714735898 -2.7237950403 0 -0.0392675709 -5.8584813315 0.2848627102 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF78/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum myclobutanil CONF78 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1592.0142319021 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402798178 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.145733 0.000000 9.024752 1.359296 0.000000 10.195793 2.190075 2.258165 0.000000 7.478453 3.818046 3.504756 5.407912 0.000000 6.093543 2.537282 3.256108 4.492930 2.622826 0.000000 6.815297 2.966505 3.765332 4.315811 3.422095 1.559054 0.000000 6.708449 1.452491 2.457913 3.604523 3.472447 1.565724 2.571591 0.000000 6.708550 4.447209 5.076377 5.680236 3.762970 2.601402 1.529341 3.963921 0.000000 4.555030 3.825353 4.634427 5.872306 3.473065 1.539217 2.569780 2.498251 3.072791 0.000000 7.835797 5.307816 5.938464 6.043481 5.039246 3.954581 2.537728 5.106268 1.531989 4.503220 0.000000 6.777184 3.045807 3.132669 4.854031 1.152670 1.470377 2.446647 2.470743 3.050170 2.469289 4.420990 0.000000 4.025778 4.860729 5.420847 6.975179 3.459829 2.576298 3.706437 3.543056 3.857187 1.395576 5.354379 2.812212 0.000000 4.022181 4.386995 5.455904 6.283701 4.830068 2.530925 3.062071 3.077665 3.547559 1.400109 4.713601 3.766959 2.402781 0.000000 8.158132 6.757518 7.307589 7.524765 5.869893 5.149303 3.907136 6.458223 2.548355 5.447344 1.529715 5.426194 6.034511 5.652182 0.000000 2.730520 6.089556 6.734133 8.219692 4.791580 3.858042 4.853599 4.694300 4.835117 2.429560 6.236039 4.205080 1.394785 2.784169 6.732628 0.000000 2.731237 5.712648 6.759621 7.633728 5.863619 3.825362 4.374859 4.348549 4.587929 2.431209 5.688793 4.898109 2.786653 1.390666 6.387880 2.421709 0.000000 8.952026 1.347068 2.210678 1.323977 4.971790 3.502767 3.400848 2.522627 4.876078 4.750482 5.389139 4.188207 5.941266 5.027201 6.907740 7.111178 6.358124 0.000000 1.765792 6.432330 7.298501 8.490970 5.830485 4.327859 5.107085 5.004820 5.128590 2.789239 6.367718 5.055876 2.398345 2.396469 6.881168 1.388011 1.391378 7.272854 0.000000 10.170353 2.094189 1.321003 1.362223 4.582595 4.301196 4.431422 3.493322 5.729367 5.743311 6.305333 4.264217 6.640002 6.431479 7.710697 7.954531 7.776725 2.101574 8.437750 0.000000 6.729132 3.120304 4.196026 4.313929 4.429050 2.157474 1.093832 2.709225 2.163526 2.838280 2.783219 3.375476 4.155999 2.813687 4.205463 5.129307 4.106180 3.237337 5.092310 4.731428 0.000000 7.874045 2.630666 3.198428 3.544748 3.409861 2.163522 1.093289 2.798016 2.156085 3.494186 2.752373 2.633267 4.561948 4.078517 4.184186 5.803114 5.425385 2.894914 6.146422 3.636701 1.754667 0.000000 6.407489 2.053287 3.300768 3.901463 4.470137 2.167877 2.853222 1.088537 4.238705 2.646129 5.256479 3.395960 3.853720 2.685544 6.630582 4.786512 3.898043 2.635340 4.788218 4.125728 2.559149 3.246809 0.000000 6.618287 2.074771 2.656613 4.204238 3.486085 2.192219 3.513087 1.089884 4.777560 2.765141 6.040645 2.675789 3.452702 3.477259 7.317544 4.538001 4.554816 3.277469 4.985310 3.844811 3.742985 3.750205 1.769674 0.000000 7.029403 4.726220 5.083482 5.988833 3.115377 2.828412 2.161207 4.292911 1.096505 3.375113 2.157942 2.710870 3.833449 4.176705 2.776057 4.891698 5.165189 5.329877 5.454918 5.799304 3.067725 2.515953 4.795636 4.955062 0.000000 5.748243 5.026078 5.776311 6.472569 4.233554 2.848105 2.162092 4.255199 1.095232 2.726055 2.158461 3.463848 3.382857 2.979247 2.770797 4.110720 3.781610 5.524307 4.265934 6.546926 2.508982 3.062472 4.375278 4.975906 1.757194 0.000000 7.782399 5.389556 6.213992 6.026987 5.772898 4.229497 2.755759 5.178308 2.157794 4.672836 1.097075 4.997972 5.689625 4.568506 2.160150 6.471369 5.501451 5.275783 6.375076 6.507884 2.549754 3.059993 5.104859 6.181873 3.061307 2.509788 0.000000 8.768569 5.119022 5.583375 5.514829 5.011810 4.219587 2.760281 5.215014 2.158220 5.079739 1.096693 4.510874 5.967352 5.427099 2.160387 6.991263 6.529979 5.081769 7.223108 5.764377 3.107539 2.521374 5.475410 6.169877 2.504386 3.061393 1.756453 0.000000 4.863149 4.956764 5.244870 7.033806 2.751539 2.803233 4.001319 3.801667 4.100370 2.159372 5.622660 2.444648 1.083045 3.393996 6.249117 2.132633 3.869460 6.148962 3.370609 6.500130 4.671092 4.677834 4.369082 3.582368 3.788906 3.823271 6.130781 6.107889 0.000000 4.860325 4.085766 5.306348 5.745299 5.280937 2.724293 2.857879 2.985795 3.559894 2.162372 4.473861 4.147533 3.392672 1.083160 5.567967 3.867117 2.129095 4.451594 3.369877 6.109514 2.243491 3.789621 2.321955 3.622915 4.386898 3.161075 4.116528 5.121397 4.304017 0.000000 7.421258 7.185636 7.844698 8.165326 6.224098 5.319034 4.231080 6.678651 2.813662 5.301858 2.178877 5.711530 5.787173 5.350951 1.095331 6.274511 5.870405 7.407599 6.301979 8.366145 4.423423 4.747042 6.753639 7.488423 3.138571 2.588928 2.523760 3.078217 6.116171 5.354114 0.000000 9.079016 7.453684 8.004896 7.967901 6.822697 6.071987 4.713425 7.283636 3.501937 6.439654 2.181081 6.387871 7.097263 6.547243 1.094410 7.781050 7.277168 7.438601 7.851535 8.261736 4.885528 4.857257 7.402049 8.200345 3.780941 3.777254 2.502934 2.503320 7.330932 6.344070 1.768562 0.000000 8.456638 6.983584 7.351822 7.792137 5.520871 5.311266 4.234002 6.707407 2.814036 5.666396 2.178254 5.287877 6.062694 6.105319 1.095223 6.813423 6.850056 7.269549 7.164513 7.797701 4.768855 4.416624 7.039791 7.478612 2.594515 3.130104 3.077701 2.523231 6.093598 6.165421 1.768225 1.768318 0.000000 2.873711 6.942324 7.455279 9.091523 5.195069 4.728763 5.766359 5.576945 5.635090 3.408672 7.039082 4.818410 2.154080 3.866861 7.396598 1.082692 3.403420 8.036337 2.152309 8.715875 6.135420 6.669284 5.761771 5.299029 5.534128 4.919250 7.363964 7.785021 2.453132 4.949798 6.908350 8.461480 7.359053 0.000000 2.873396 6.349787 7.497618 8.135885 6.875561 4.682315 5.041349 5.056463 5.255422 3.411370 6.161426 5.867204 3.869380 2.151527 6.831694 3.402878 1.082729 6.826446 2.155295 8.427795 4.569245 6.079518 4.417793 5.326165 5.958851 4.425488 5.797738 7.038235 4.952171 2.450914 6.245132 7.623560 7.418539 4.298271 0.000000 8.708331 2.133917 3.237435 2.153589 5.657867 3.761680 3.462466 2.846607 4.899291 4.791741 5.280091 4.739632 6.098352 4.763627 6.806354 7.144185 6.032697 1.078928 7.100264 3.159907 2.957145 3.164289 2.538210 3.707065 5.549688 5.430924 4.951076 5.091150 6.480955 4.000310 7.223432 7.276145 7.320526 8.138933 6.345527 0.000000 11.107974 3.135142 2.101384 2.155235 5.030097 5.199461 5.324939 4.481341 6.513321 6.660468 7.030296 4.933904 7.456107 7.436657 8.367459 8.797414 8.777516 3.143537 9.371299 1.079425 5.712832 4.453953 5.175593 4.718741 6.458754 7.388477 7.315738 6.384338 7.198531 7.158949 9.094496 8.879871 8.358303 9.494917 9.463712 4.173403 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4276729 0.1697648 0.1438425 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 1.15D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.26D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 564 563 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31619380672 -1261.31619381 1 1.256656430048e+03 -6.136632939690e+03 2.026689049589e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1191 242.20 0.0050 0.000 75 77 -0.33229 75 78 -0.20030 76 77 -0.35085 76 78 0.46688 -1261.12806903 2 Singlet-A 5.5562 223.15 0.2967 0.000 75 77 -0.17487 75 78 0.16360 76 77 0.55306 76 78 0.35687 3 Singlet-A 6.0411 205.23 0.0072 0.000 76 79 0.41101 76 80 -0.40820 76 81 0.34989 4 Singlet-A 6.0757 204.07 0.0208 0.000 74 77 0.11887 75 78 0.15265 76 79 0.52045 76 80 0.28506 76 81 -0.28423 5 Singlet-A 6.1031 203.15 0.0261 0.000 74 77 0.66437 75 78 0.11406 76 79 -0.14843 6 Singlet-A 6.1982 200.03 0.1651 0.000 74 78 0.50040 75 77 -0.34968 75 78 -0.13466 76 78 -0.25753 7 Singlet-A 6.2325 198.93 0.0182 0.000 73 77 -0.32806 73 78 -0.13309 73 79 0.55767 75 77 0.12607 8 Singlet-A 6.3026 196.72 0.1463 0.000 73 79 -0.10587 74 78 0.48696 75 77 0.33612 75 78 0.18748 75 79 -0.10547 76 78 0.21242 9 Singlet-A 6.3415 195.51 0.0464 0.000 75 77 -0.11622 76 80 0.42177 76 81 0.47883 76 82 0.19991 10 Singlet-A 6.4442 192.40 0.7979 0.000 74 77 -0.15455 75 77 -0.24469 75 78 0.52233 76 77 -0.17982 76 79 -0.16614 76 82 -0.14571 PT35381.400S Tue Jul 27 17:55:07 2021 GINC-CIBELES2-324 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF78 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3161938 RMSD=4.018e-09 PG=C01 [X(C15H17Cl1N4)] 0 -2.0912825833 5.0563938627 0.0803851047 0 -0.6862227742 -2.9345550463 -0.643157637 0 -0.6403545101 -3.8464489855 0.3638339848 0 0.0577117122 -4.7720860552 -1.5740018342 0 0.4677088008 -1.468821869 2.6881402712 0 0.0147813611 -0.6595430225 0.2347466082 0 1.3587496923 -0.7877905826 -0.5449656183 0 -1.0910569109 -1.5586595743 -0.4134830875 0 2.472316856 0.1412481805 -0.0594345258 0 -0.5178132647 0.7845934488 0.2359885567 0 3.7709470841 -0.0596610039 -0.8469533235 0 0.2521099435 -1.1154601568 1.6123616337 0 -0.8379300458 1.468943621 1.4093691894 0 -0.6958795641 1.4387750189 -0.9890191735 0 4.8941121612 0.8672807031 -0.3786522937 0 -1.3202999174 2.7771047646 1.3711862986 0 -1.1756559065 2.7428170378 -1.0459561808 0 -0.2641618234 -3.5057502709 -1.7877939405 0 -1.482886365 3.3998461562 0.1414164126 0 -0.1889315127 -4.9292066616 -0.2435384984 0 1.1464601711 -0.5978938912 -1.6010630893 0 1.693495556 -1.8261264567 -0.4736525848 0 -1.3458736739 -1.13680264 -1.3840586475 0 -1.9839575898 -1.5597239704 0.2114770856 0 2.6640572748 -0.0371027438 1.0053422943 0 2.1511367303 1.1844967969 -0.1489275204 0 3.5761382109 0.1095283247 -1.9132543278 0 4.0929665283 -1.1038068626 -0.7531542886 0 -0.7136214015 0.9965364494 2.3759945679 0 -0.4557946514 0.9397540049 -1.9199178608 0 4.6100537941 1.9192476197 -0.4901239838 0 5.8101863848 0.7064022455 -0.9554190275 0 5.1307115195 0.6973309811 0.6771184767 0 -1.5625242199 3.2964898559 2.2897663959 0 -1.3045755572 3.2375964883 -2.0003534815 0 -0.2137961788 -2.9714735898 -2.7237950403 0 -0.0392675709 -5.8584813315 0.2848627102 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF78/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point myclobutanil CONF78 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1592.0142319021 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402798178 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.145733 0.000000 9.024752 1.359296 0.000000 10.195793 2.190075 2.258165 0.000000 7.478453 3.818046 3.504756 5.407912 0.000000 6.093543 2.537282 3.256108 4.492930 2.622826 0.000000 6.815297 2.966505 3.765332 4.315811 3.422095 1.559054 0.000000 6.708449 1.452491 2.457913 3.604523 3.472447 1.565724 2.571591 0.000000 6.708550 4.447209 5.076377 5.680236 3.762970 2.601402 1.529341 3.963921 0.000000 4.555030 3.825353 4.634427 5.872306 3.473065 1.539217 2.569780 2.498251 3.072791 0.000000 7.835797 5.307816 5.938464 6.043481 5.039246 3.954581 2.537728 5.106268 1.531989 4.503220 0.000000 6.777184 3.045807 3.132669 4.854031 1.152670 1.470377 2.446647 2.470743 3.050170 2.469289 4.420990 0.000000 4.025778 4.860729 5.420847 6.975179 3.459829 2.576298 3.706437 3.543056 3.857187 1.395576 5.354379 2.812212 0.000000 4.022181 4.386995 5.455904 6.283701 4.830068 2.530925 3.062071 3.077665 3.547559 1.400109 4.713601 3.766959 2.402781 0.000000 8.158132 6.757518 7.307589 7.524765 5.869893 5.149303 3.907136 6.458223 2.548355 5.447344 1.529715 5.426194 6.034511 5.652182 0.000000 2.730520 6.089556 6.734133 8.219692 4.791580 3.858042 4.853599 4.694300 4.835117 2.429560 6.236039 4.205080 1.394785 2.784169 6.732628 0.000000 2.731237 5.712648 6.759621 7.633728 5.863619 3.825362 4.374859 4.348549 4.587929 2.431209 5.688793 4.898109 2.786653 1.390666 6.387880 2.421709 0.000000 8.952026 1.347068 2.210678 1.323977 4.971790 3.502767 3.400848 2.522627 4.876078 4.750482 5.389139 4.188207 5.941266 5.027201 6.907740 7.111178 6.358124 0.000000 1.765792 6.432330 7.298501 8.490970 5.830485 4.327859 5.107085 5.004820 5.128590 2.789239 6.367718 5.055876 2.398345 2.396469 6.881168 1.388011 1.391378 7.272854 0.000000 10.170353 2.094189 1.321003 1.362223 4.582595 4.301196 4.431422 3.493322 5.729367 5.743311 6.305333 4.264217 6.640002 6.431479 7.710697 7.954531 7.776725 2.101574 8.437750 0.000000 6.729132 3.120304 4.196026 4.313929 4.429050 2.157474 1.093832 2.709225 2.163526 2.838280 2.783219 3.375476 4.155999 2.813687 4.205463 5.129307 4.106180 3.237337 5.092310 4.731428 0.000000 7.874045 2.630666 3.198428 3.544748 3.409861 2.163522 1.093289 2.798016 2.156085 3.494186 2.752373 2.633267 4.561948 4.078517 4.184186 5.803114 5.425385 2.894914 6.146422 3.636701 1.754667 0.000000 6.407489 2.053287 3.300768 3.901463 4.470137 2.167877 2.853222 1.088537 4.238705 2.646129 5.256479 3.395960 3.853720 2.685544 6.630582 4.786512 3.898043 2.635340 4.788218 4.125728 2.559149 3.246809 0.000000 6.618287 2.074771 2.656613 4.204238 3.486085 2.192219 3.513087 1.089884 4.777560 2.765141 6.040645 2.675789 3.452702 3.477259 7.317544 4.538001 4.554816 3.277469 4.985310 3.844811 3.742985 3.750205 1.769674 0.000000 7.029403 4.726220 5.083482 5.988833 3.115377 2.828412 2.161207 4.292911 1.096505 3.375113 2.157942 2.710870 3.833449 4.176705 2.776057 4.891698 5.165189 5.329877 5.454918 5.799304 3.067725 2.515953 4.795636 4.955062 0.000000 5.748243 5.026078 5.776311 6.472569 4.233554 2.848105 2.162092 4.255199 1.095232 2.726055 2.158461 3.463848 3.382857 2.979247 2.770797 4.110720 3.781610 5.524307 4.265934 6.546926 2.508982 3.062472 4.375278 4.975906 1.757194 0.000000 7.782399 5.389556 6.213992 6.026987 5.772898 4.229497 2.755759 5.178308 2.157794 4.672836 1.097075 4.997972 5.689625 4.568506 2.160150 6.471369 5.501451 5.275783 6.375076 6.507884 2.549754 3.059993 5.104859 6.181873 3.061307 2.509788 0.000000 8.768569 5.119022 5.583375 5.514829 5.011810 4.219587 2.760281 5.215014 2.158220 5.079739 1.096693 4.510874 5.967352 5.427099 2.160387 6.991263 6.529979 5.081769 7.223108 5.764377 3.107539 2.521374 5.475410 6.169877 2.504386 3.061393 1.756453 0.000000 4.863149 4.956764 5.244870 7.033806 2.751539 2.803233 4.001319 3.801667 4.100370 2.159372 5.622660 2.444648 1.083045 3.393996 6.249117 2.132633 3.869460 6.148962 3.370609 6.500130 4.671092 4.677834 4.369082 3.582368 3.788906 3.823271 6.130781 6.107889 0.000000 4.860325 4.085766 5.306348 5.745299 5.280937 2.724293 2.857879 2.985795 3.559894 2.162372 4.473861 4.147533 3.392672 1.083160 5.567967 3.867117 2.129095 4.451594 3.369877 6.109514 2.243491 3.789621 2.321955 3.622915 4.386898 3.161075 4.116528 5.121397 4.304017 0.000000 7.421258 7.185636 7.844698 8.165326 6.224098 5.319034 4.231080 6.678651 2.813662 5.301858 2.178877 5.711530 5.787173 5.350951 1.095331 6.274511 5.870405 7.407599 6.301979 8.366145 4.423423 4.747042 6.753639 7.488423 3.138571 2.588928 2.523760 3.078217 6.116171 5.354114 0.000000 9.079016 7.453684 8.004896 7.967901 6.822697 6.071987 4.713425 7.283636 3.501937 6.439654 2.181081 6.387871 7.097263 6.547243 1.094410 7.781050 7.277168 7.438601 7.851535 8.261736 4.885528 4.857257 7.402049 8.200345 3.780941 3.777254 2.502934 2.503320 7.330932 6.344070 1.768562 0.000000 8.456638 6.983584 7.351822 7.792137 5.520871 5.311266 4.234002 6.707407 2.814036 5.666396 2.178254 5.287877 6.062694 6.105319 1.095223 6.813423 6.850056 7.269549 7.164513 7.797701 4.768855 4.416624 7.039791 7.478612 2.594515 3.130104 3.077701 2.523231 6.093598 6.165421 1.768225 1.768318 0.000000 2.873711 6.942324 7.455279 9.091523 5.195069 4.728763 5.766359 5.576945 5.635090 3.408672 7.039082 4.818410 2.154080 3.866861 7.396598 1.082692 3.403420 8.036337 2.152309 8.715875 6.135420 6.669284 5.761771 5.299029 5.534128 4.919250 7.363964 7.785021 2.453132 4.949798 6.908350 8.461480 7.359053 0.000000 2.873396 6.349787 7.497618 8.135885 6.875561 4.682315 5.041349 5.056463 5.255422 3.411370 6.161426 5.867204 3.869380 2.151527 6.831694 3.402878 1.082729 6.826446 2.155295 8.427795 4.569245 6.079518 4.417793 5.326165 5.958851 4.425488 5.797738 7.038235 4.952171 2.450914 6.245132 7.623560 7.418539 4.298271 0.000000 8.708331 2.133917 3.237435 2.153589 5.657867 3.761680 3.462466 2.846607 4.899291 4.791741 5.280091 4.739632 6.098352 4.763627 6.806354 7.144185 6.032697 1.078928 7.100264 3.159907 2.957145 3.164289 2.538210 3.707065 5.549688 5.430924 4.951076 5.091150 6.480955 4.000310 7.223432 7.276145 7.320526 8.138933 6.345527 0.000000 11.107974 3.135142 2.101384 2.155235 5.030097 5.199461 5.324939 4.481341 6.513321 6.660468 7.030296 4.933904 7.456107 7.436657 8.367459 8.797414 8.777516 3.143537 9.371299 1.079425 5.712832 4.453953 5.175593 4.718741 6.458754 7.388477 7.315738 6.384338 7.198531 7.158949 9.094496 8.879871 8.358303 9.494917 9.463712 4.173403 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4276729 0.1697648 0.1438425 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 941 RedAO= T EigKep= 1.03D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 8.16D-07 NBFU= 937 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1045 1045 1045 1045 1045 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.32077067926 -1261.37408885249 -0.053318173231 -1261.37406648261 0.000022369875 -1261.37434952601 -0.000283043400 -1261.37438476376 -0.000035237748 -1261.37438851931 -0.000003755550 -1261.37438921590 -0.000000696587 -1261.37438926601 -0.000000050108 -1261.37438927351 -0.000000007499 -1261.37438927397 -0.000000000466 -1261.37438927415 -0.000000000177 -1261.37438927404 0.000000000109 -1261.37438927 12 1.256399131752e+03 -6.136724080671e+03 2.026979293398e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828877039 LenY= 2827750257 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT30312.600S Tue Jul 27 18:26:45 2021 GINC-CIBELES2-324 PAULAPLA 27-Jul-2021 0 Single Point myclobutanilCONF78 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3743893 RMSD=5.412e-09 Dipole=-0.1832894,1.3523143,-2.1347361 Quadrupole=9.4214981,-14.6278949,5.2063969,3.3308594,-0.2059786,1.8478154 PG=C01 [X(C15H17Cl1N4)] 0 -2.0912825833 5.0563938627 0.0803851047 0 -0.6862227742 -2.9345550463 -0.643157637 0 -0.6403545101 -3.8464489855 0.3638339848 0 0.0577117122 -4.7720860552 -1.5740018342 0 0.4677088008 -1.468821869 2.6881402712 0 0.0147813611 -0.6595430225 0.2347466082 0 1.3587496923 -0.7877905826 -0.5449656183 0 -1.0910569109 -1.5586595743 -0.4134830875 0 2.472316856 0.1412481805 -0.0594345258 0 -0.5178132647 0.7845934488 0.2359885567 0 3.7709470841 -0.0596610039 -0.8469533235 0 0.2521099435 -1.1154601568 1.6123616337 0 -0.8379300458 1.468943621 1.4093691894 0 -0.6958795641 1.4387750189 -0.9890191735 0 4.8941121612 0.8672807031 -0.3786522937 0 -1.3202999174 2.7771047646 1.3711862986 0 -1.1756559065 2.7428170378 -1.0459561808 0 -0.2641618234 -3.5057502709 -1.7877939405 0 -1.482886365 3.3998461562 0.1414164126 0 -0.1889315127 -4.9292066616 -0.2435384984 0 1.1464601711 -0.5978938912 -1.6010630893 0 1.693495556 -1.8261264567 -0.4736525848 0 -1.3458736739 -1.13680264 -1.3840586475 0 -1.9839575898 -1.5597239704 0.2114770856 0 2.6640572748 -0.0371027438 1.0053422943 0 2.1511367303 1.1844967969 -0.1489275204 0 3.5761382109 0.1095283247 -1.9132543278 0 4.0929665283 -1.1038068626 -0.7531542886 0 -0.7136214015 0.9965364494 2.3759945679 0 -0.4557946514 0.9397540049 -1.9199178608 0 4.6100537941 1.9192476197 -0.4901239838 0 5.8101863848 0.7064022455 -0.9554190275 0 5.1307115195 0.6973309811 0.6771184767 0 -1.5625242199 3.2964898559 2.2897663959 0 -1.3045755572 3.2375964883 -2.0003534815 0 -0.2137961788 -2.9714735898 -2.7237950403 0 -0.0392675709 -5.8584813315 0.2848627102